#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2012763
loop_
_publ_author_name
'Cicogna, Francesca'
'Ingrosso, Giovanni'
'Marchetti, Fabio'
_publ_section_title
;
A [4\p + 4\p] intramolecular photocyclomer of 9-anthroic anhydride:
5,6,11,12-tetrahydro-5,12;6,11-di-o-benzenodibenzo[a,e]cyclooctene-
5,6-dicarboxylic anhydride
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o359
_journal_page_last               o361
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C30 H18 O3'
_chemical_formula_sum            'C30 H18 O3'
_chemical_formula_weight         426.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.155(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1635(17)
_cell_length_b                   17.038(3)
_cell_length_c                   12.547(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2064.5(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.372
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.7077(3) 0.04717(19) 0.3010(3) 0.0325(9) Uani d . 1 . . C
C2 0.5666(4) 0.0402(2) 0.2091(3) 0.0367(9) Uani d . 1 . . C
C3 0.4694(4) -0.0169(2) 0.2077(3) 0.0416(10) Uani d . 1 . . C
C4 0.3441(4) -0.0184(3) 0.1199(3) 0.0500(11) Uani d . 1 . . C
C5 0.3190(4) 0.0367(3) 0.0358(3) 0.0496(11) Uani d . 1 . . C
C6 0.4149(4) 0.0939(3) 0.0378(3) 0.0439(10) Uani d . 1 . . C
C7 0.5399(3) 0.0967(2) 0.1240(3) 0.0347(9) Uani d . 1 . . C
C8 0.6493(4) 0.1582(2) 0.1313(3) 0.0382(9) Uani d . 1 . . C
C9 0.7875(3) 0.1174(2) 0.1588(3) 0.0338(9) Uani d . 1 . . C
C10 0.8846(4) 0.1337(2) 0.1045(3) 0.0421(10) Uani d . 1 . . C
C11 1.0098(4) 0.0944(3) 0.1351(4) 0.0536(12) Uani d . 1 . . C
C12 1.0402(5) 0.0395(3) 0.2189(4) 0.0537(12) Uani d . 1 . . C
C13 0.9450(4) 0.0220(2) 0.2739(3) 0.0422(10) Uani d . 1 . . C
C14 0.8196(3) 0.0603(2) 0.2442(3) 0.0341(9) Uani d . 1 . . C
C15 0.7060(3) 0.1150(2) 0.3903(3) 0.0335(9) Uani d . 1 . . C
C16 0.5656(4) 0.1564(2) 0.3621(3) 0.0351(9) Uani d . 1 . . C
C17 0.4638(4) 0.1397(3) 0.4108(3) 0.0480(11) Uani d . 1 . . C
C18 0.3380(5) 0.1771(3) 0.3752(4) 0.0596(13) Uani d . 1 . . C
C19 0.3129(4) 0.2336(3) 0.2925(4) 0.0560(12) Uani d . 1 . . C
C20 0.4138(4) 0.2508(2) 0.2434(3) 0.0465(11) Uani d . 1 . . C
C21 0.5402(3) 0.2124(2) 0.2766(3) 0.0358(9) Uani d . 1 . . C
C22 0.6509(4) 0.2261(2) 0.2213(3) 0.0350(9) Uani d . 1 . . C
C23 0.7897(4) 0.2318(2) 0.3122(3) 0.0344(9) Uani d . 1 . . C
C24 0.8885(4) 0.2875(2) 0.3108(3) 0.0428(10) Uani d . 1 . . C
C25 1.0169(4) 0.2875(3) 0.3935(4) 0.0491(11) Uani d . 1 . . C
C26 1.0459(4) 0.2317(3) 0.4778(4) 0.0472(11) Uani d . 1 . . C
C27 0.9471(4) 0.1766(2) 0.4803(3) 0.0413(10) Uani d . 1 . . C
C28 0.8189(3) 0.1756(2) 0.3987(3) 0.0347(9) Uani d . 1 . . C
C29 0.7387(4) -0.0260(2) 0.3724(3) 0.0402(9) Uani d . 1 . . C
O1 0.7541(3) -0.09167(16) 0.3471(2) 0.0555(8) Uani d . 1 . . O
O2 0.7516(3) -0.00923(15) 0.4837(2) 0.0530(8) Uani d . 1 . . O
C30 0.7334(4) 0.0698(2) 0.4990(3) 0.0432(10) Uani d . 1 . . C
O3 0.7406(3) 0.09324(17) 0.5901(2) 0.0618(8) Uani d . 1 . . O
H3 0.489(4) -0.061(2) 0.269(3) 0.058(11) Uiso d . 1 . . H
H4 0.277(4) -0.059(2) 0.118(3) 0.044(10) Uiso d . 1 . . H
H5 0.233(4) 0.037(2) -0.027(3) 0.072(13) Uiso d . 1 . . H
H6 0.403(4) 0.136(2) -0.020(3) 0.058(12) Uiso d . 1 . . H
H8 0.628(3) 0.1869(19) 0.055(3) 0.039(9) Uiso d . 1 . . H
H10 0.860(3) 0.171(2) 0.045(3) 0.036(10) Uiso d . 1 . . H
H11 1.075(4) 0.110(2) 0.098(3) 0.042(10) Uiso d . 1 . . H
H12 1.128(4) 0.013(2) 0.240(3) 0.053(11) Uiso d . 1 . . H
H13 0.970(3) -0.018(2) 0.336(3) 0.043(10) Uiso d . 1 . . H
H17 0.486(3) 0.102(2) 0.469(3) 0.042(11) Uiso d . 1 . . H
H18 0.267(4) 0.168(2) 0.408(3) 0.064(13) Uiso d . 1 . . H
H19 0.224(4) 0.262(2) 0.270(3) 0.053(11) Uiso d . 1 . . H
H20 0.400(4) 0.287(2) 0.188(3) 0.052(12) Uiso d . 1 . . H
H22 0.630(3) 0.2774(18) 0.176(2) 0.024(8) Uiso d . 1 . . H
H24 0.865(3) 0.3279(19) 0.246(3) 0.034(9) Uiso d . 1 . . H
H25 1.087(4) 0.328(2) 0.388(3) 0.068(13) Uiso d . 1 . . H
H26 1.132(5) 0.227(3) 0.532(4) 0.083(15) Uiso d . 1 . . H
H27 0.969(4) 0.137(2) 0.537(3) 0.050(11) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.033(2) 0.029(2) 0.0329(19) 0.0027(17) 0.0069(16) -0.0002(16)
C2 0.035(2) 0.035(2) 0.040(2) -0.0014(18) 0.0118(17) -0.0042(18)
C3 0.036(2) 0.042(2) 0.045(2) -0.005(2) 0.010(2) -0.001(2)
C4 0.037(2) 0.056(3) 0.056(3) -0.011(2) 0.014(2) -0.016(2)
C5 0.033(2) 0.063(3) 0.046(3) 0.003(2) 0.003(2) -0.013(2)
C6 0.038(2) 0.052(3) 0.036(2) 0.008(2) 0.0046(19) -0.003(2)
C7 0.030(2) 0.037(2) 0.0347(19) 0.0054(17) 0.0061(17) -0.0013(18)
C8 0.037(2) 0.044(2) 0.031(2) 0.006(2) 0.0063(17) 0.0095(19)
C9 0.032(2) 0.036(2) 0.0308(19) -0.0018(18) 0.0073(17) -0.0039(17)
C10 0.037(2) 0.048(2) 0.042(2) -0.003(2) 0.0141(19) 0.002(2)
C11 0.043(3) 0.064(3) 0.063(3) 0.003(2) 0.029(2) 0.004(3)
C12 0.040(3) 0.058(3) 0.065(3) 0.013(2) 0.018(2) 0.010(2)
C13 0.037(2) 0.042(2) 0.045(2) 0.004(2) 0.009(2) 0.005(2)
C14 0.030(2) 0.034(2) 0.0366(19) -0.0002(18) 0.0085(17) -0.0027(18)
C15 0.033(2) 0.032(2) 0.034(2) 0.0025(18) 0.0075(16) 0.0015(17)
C16 0.034(2) 0.036(2) 0.0338(19) -0.0004(18) 0.0088(17) -0.0032(18)
C17 0.049(3) 0.053(3) 0.045(2) 0.004(2) 0.020(2) 0.003(2)
C18 0.045(3) 0.070(3) 0.071(3) 0.006(3) 0.030(3) -0.001(3)
C19 0.036(3) 0.058(3) 0.072(3) 0.013(2) 0.014(2) -0.001(3)
C20 0.043(3) 0.044(2) 0.051(3) 0.011(2) 0.013(2) 0.003(2)
C21 0.032(2) 0.034(2) 0.041(2) 0.0032(18) 0.0106(17) -0.0042(18)
C22 0.036(2) 0.031(2) 0.038(2) 0.0022(18) 0.0105(18) 0.0070(18)
C23 0.0310(19) 0.031(2) 0.040(2) 0.0055(18) 0.0094(17) 0.0013(17)
C24 0.047(3) 0.037(2) 0.048(2) -0.005(2) 0.020(2) 0.001(2)
C25 0.041(2) 0.050(3) 0.059(3) -0.010(2) 0.018(2) -0.020(2)
C26 0.032(2) 0.053(3) 0.053(3) -0.002(2) 0.008(2) -0.009(2)
C27 0.036(2) 0.038(2) 0.045(2) 0.006(2) 0.005(2) -0.003(2)
C28 0.032(2) 0.034(2) 0.037(2) 0.0058(18) 0.0083(18) -0.0065(18)
C29 0.037(2) 0.036(2) 0.044(2) -0.0020(19) 0.0074(18) 0.004(2)
O1 0.0603(19) 0.0324(16) 0.0663(18) 0.0002(14) 0.0091(15) 0.0005(14)
O2 0.0718(19) 0.0407(16) 0.0422(17) 0.0045(15) 0.0117(14) 0.0127(13)
C30 0.041(2) 0.046(2) 0.039(2) 0.001(2) 0.0067(18) 0.004(2)
O3 0.084(2) 0.0652(19) 0.0329(15) 0.0045(17) 0.0136(15) 0.0020(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C29 . 1.510(5) yes
C1 C14 . 1.535(5) yes
C1 C2 . 1.539(5) yes
C1 C15 . 1.614(5) yes
C2 C3 . 1.382(5) no
C2 C7 . 1.400(5) no
C3 C4 . 1.401(5) no
C3 H3 . 1.05(4) no
C4 C5 . 1.375(6) no
C4 H4 . 0.96(4) no
C5 C6 . 1.374(6) no
C5 H5 . 0.98(4) no
C6 C7 . 1.389(5) no
C6 H6 . 1.00(4) no
C7 C8 . 1.510(5) yes
C8 C9 . 1.508(5) yes
C8 C22 . 1.612(5) yes
C8 H8 . 1.03(3) no
C9 C10 . 1.391(5) no
C9 C14 . 1.408(5) no
C10 C11 . 1.382(5) no
C10 H10 . 0.95(3) no
C11 C12 . 1.369(6) no
C11 H11 . 0.96(3) no
C12 C13 . 1.384(5) no
C12 H12 . 0.97(4) no
C13 C14 . 1.376(5) no
C13 H13 . 1.01(3) no
C15 C30 . 1.515(5) yes
C15 C28 . 1.522(5) yes
C15 C16 . 1.531(5) yes
C16 C17 . 1.386(5) no
C16 C21 . 1.398(5) no
C17 C18 . 1.373(6) no
C17 H17 . 0.95(3) no
C18 C19 . 1.379(6) no
C18 H18 . 0.95(4) no
C19 C20 . 1.383(6) no
C19 H19 . 0.98(4) no
C20 C21 . 1.385(5) no
C20 H20 . 0.91(4) no
C21 C22 . 1.512(5) yes
C22 C23 . 1.516(5) yes
C22 H22 . 1.03(3) no
C23 C24 . 1.385(5) no
C23 C28 . 1.408(5) no
C24 C25 . 1.392(5) no
C24 H24 . 1.04(3) no
C25 C26 . 1.384(6) no
C25 H25 . 1.01(4) no
C26 C27 . 1.382(5) no
C26 H26 . 0.93(4) no
C27 C28 . 1.384(5) no
C27 H27 . 0.95(4) no
C29 O1 . 1.187(4) yes
C29 O2 . 1.391(4) yes
O2 C30 . 1.381(5) yes
C30 O3 . 1.192(4) yes